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Compound Detail

CHEMBL47426

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47426
Phase Preclinical
Structure Type MOL
InChI Key GGFQQRXTLIJXNY-WAYWQWQTSA-N
17
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O4
MW 300.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.18

Activity Summary

IC50 22 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-15
CHEMBL612263
 IC50 8.06 8.06 8.7 1
KB
CHEMBL398
 IC50 7.92 7.86 11.9 2
HT-29
CHEMBL384
 IC50 7.89 7.89 13.0 1
MCF7
CHEMBL387
 IC50 7.82 7.82 15.0 1
MKN-45
CHEMBL614354
 IC50 7.78 7.78 16.6 1
NCI-H460
CHEMBL396
 IC50 7.73 7.475 18.8 2
HCT-116
CHEMBL394
 IC50 7.7 7.7 20.0 1
TSGH 9201
CHEMBL614787
 IC50 7.7 7.7 19.9 1
ADMET
CHEMBL612558
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.47 7.47 34.0 1
Tubulin beta-1 chain
CHEMBL1915
 IC50 6.7 6.7 200.0 1
B16-F10
CHEMBL612656
 IC50 6.0 6.0 1000.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 5.89 5.89 1300.0 1
Tubulin
CHEMBL2094134
 IC50 5.89 5.775 1300.0 2
Tubulin
CHEMBL2095182
 IC50 5.82 5.7133 1500.0 3
Tubulin
CHEMBL2111464
 IC50 5.7 5.7 2000.0 1
Bos taurus
CHEMBL613489
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-15 IC50 = 8.7 nM 8.06 Concentration required to inhibit proliferation of multidrug resistant Human col... 11294380
KB IC50 = 11.9 nM 7.92 Antiproliferative activity against human KB-VIN10 cell line by methylene blue dy... 17034147
HT-29 IC50 = 13.0 nM 7.89 Antiproliferative activity against human HT29 cell line by methylene blue dye as... 17034147
MCF7 IC50 = 15.0 nM 7.82 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 21215623
KB IC50 = 16.0 nM 7.8 Antiproliferative activity against human KB cell line by methylene blue dye assa... 17034147
MKN-45 IC50 = 16.6 nM 7.78 Antiproliferative activity against human MKN45 cell line by methylene blue dye a... 17034147
NCI-H460 IC50 = 18.8 nM 7.73 Antiproliferative activity against human H460 cell line by methylene blue dye as... 17034147
TSGH 9201 IC50 = 19.9 nM 7.7 Antiproliferative activity against human TSGH stomach carcinoma cell line by met... 17034147
ADMET IC50 = 20.0 nM 7.7 Cytotoxicity against human IMR90 cells after 24 hrs by MTT assay 21215623
HCT-116 IC50 = 20.0 nM 7.7 Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay 21215623
NON-PROTEIN TARGET IC50 = 34.0 nM 7.47 Cytotoxicity against mouse Hepa-1c1c7 cells after 24 hrs by MTT assay 21215623
NCI-H460 IC50 = 60.0 nM 7.22 Concentration required to inhibit proliferation of Human lung carcinoma NCI-H460... 11294380
Tubulin beta-1 chain IC50 = 200.0 nM 6.7 Concentration required for 50% inhibition of tubulin polymerization 15658859
B16-F10 IC50 = 1000.0 nM 6.0 Anti cancer activity against mouse B16-F10 cells assessed as cell growth inhibit... 32485531
Tubulin alpha chain IC50 = 1300.0 nM 5.89 Concentration required to inhibit polymerization of tubulin 11294380
Tubulin IC50 = 1300.0 nM 5.89 The compound was tested for the concentration to inhibit 50% of tubulin polymeri... 9572894
Tubulin IC50 = 1500.0 nM 5.82 Inhibition of tubulin polymerization 17034147
Tubulin IC50 = 2000.0 nM 5.7 In vitro inhibition of bovine electrophoretically homogeneous tubulin polymeriza... 8410995
Tubulin IC50 = 2200.0 nM 5.66 Ability to inhibit Tubulin polymerization in Bovine brain 1875350
Tubulin IC50 = 2200.0 nM 5.66 Inhibition of tubulin polymerization 17889536

Literature References

PubMed DOI Target Context # Activities
17034147 10.1021/jm060616k KB 2
17034147 10.1021/jm060616k Tubulin 2
21215623 10.1016/j.bmcl.2010.12.029 ADMET 2
21215623 10.1016/j.bmcl.2010.12.029 MCF7 2
1875350 10.1021/jm00112a036 Tubulin 2
- 10.1007/s00044-012-0212-x Brontispa longissima 2
32485531 10.1016/j.ejmech.2020.112356 B16-F10 2
1613753 10.1021/jm00090a021 SK-MEL-5 1
11294380 10.1016/s0960-894x(01)00098-1 Tubulin alpha chain 1
11294380 10.1016/s0960-894x(01)00098-1 NCI-H460 1
11294380 10.1016/s0960-894x(01)00098-1 HCT-15 1
1613753 10.1021/jm00090a021 Bos taurus 1
1613753 10.1021/jm00090a021 MLM 1
1875350 10.1021/jm00112a036 A549 1
1613753 10.1021/jm00090a021 MCF7 1
1613753 10.1021/jm00090a021 A549 1
8410995 10.1021/jm00071a012 Tubulin 1
1875350 10.1021/jm00112a036 MLM 1
1875350 10.1021/jm00112a036 SK-MEL-5 1
1875350 10.1021/jm00112a036 HT-29 1

Data from ChEMBL 36 via Core Engine